data_VVK
# 
_chem_comp.id                                    VVK 
_chem_comp.name                                  "N-(2-methoxyphenyl)-2-methyl-L-alanine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H15 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        209.242 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     VVK 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7FMO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
VVK C7  C1  C 0 1 Y N N 50.740 23.944 24.170 -3.212 -1.495 -0.003 C7  VVK 1  
VVK C8  C2  C 0 1 Y N N 51.955 24.626 24.037 -3.140 -0.115 0.052  C8  VVK 2  
VVK C9  C3  C 0 1 Y N N 53.097 23.965 23.666 -1.908 0.517  0.023  C9  VVK 3  
VVK O1  O1  O 0 1 N N N 53.009 20.270 21.411 3.890  0.189  0.705  O1  VVK 4  
VVK C1  C4  C 0 1 N N N 54.384 20.548 23.300 1.734  -0.407 -0.033 C1  VVK 5  
VVK C5  C5  C 0 1 Y N N 51.870 21.979 23.527 -0.822 -1.626 -0.111 C5  VVK 6  
VVK C6  C6  C 0 1 Y N N 50.724 22.629 23.914 -2.056 -2.248 -0.082 C6  VVK 7  
VVK C4  C7  C 0 1 Y N N 53.089 22.652 23.398 -0.742 -0.242 -0.062 C4  VVK 8  
VVK C3  C8  C 0 1 N N N 53.367 19.800 22.447 2.926  0.510  0.052  C3  VVK 9  
VVK C2  C9  C 0 1 N N N 54.211 20.127 24.761 1.842  -1.270 -1.292 C2  VVK 10 
VVK O   O2  O 0 1 N Y N 52.958 18.736 22.812 2.916  1.685  -0.597 O   VVK 11 
VVK C   C10 C 0 1 N N N 55.788 20.183 22.893 1.696  -1.310 1.202  C   VVK 12 
VVK N   N1  N 0 1 N N N 54.177 21.964 23.064 0.506  0.391  -0.092 N   VVK 13 
VVK O2  O3  O 0 1 N N N 54.265 24.567 23.618 -1.836 1.874  0.077  O2  VVK 14 
VVK C10 C11 C 0 1 N N N 54.313 25.799 24.196 -3.071 2.586  0.163  C10 VVK 15 
VVK H1  H1  H 0 1 N N N 49.842 24.463 24.470 -4.174 -1.985 0.020  H1  VVK 16 
VVK H2  H2  H 0 1 N N N 51.993 25.688 24.229 -4.045 0.471  0.118  H2  VVK 17 
VVK H3  H3  H 0 1 N N N 51.829 20.920 23.317 0.080  -2.217 -0.173 H3  VVK 18 
VVK H4  H4  H 0 1 N N N 49.802 22.075 24.013 -2.117 -3.326 -0.120 H4  VVK 19 
VVK H5  H5  H 0 1 N N N 54.941 20.662 25.386 2.792  -1.804 -1.286 H5  VVK 20 
VVK H6  H6  H 0 1 N N N 53.192 20.373 25.095 1.022  -1.987 -1.313 H6  VVK 21 
VVK H7  H7  H 0 1 N N N 54.375 19.043 24.852 1.790  -0.632 -2.175 H7  VVK 22 
VVK H8  H8  H 0 1 N N N 52.354 18.390 22.166 3.704  2.240  -0.513 H8  VVK 23 
VVK H9  H9  H 0 1 N N N 56.506 20.732 23.519 2.645  -1.838 1.294  H9  VVK 24 
VVK H10 H10 H 0 1 N N N 55.938 19.101 23.025 1.530  -0.703 2.091  H10 VVK 25 
VVK H11 H11 H 0 1 N N N 55.944 20.449 21.837 0.887  -2.033 1.099  H11 VVK 26 
VVK H12 H12 H 0 1 N N N 54.933 22.423 23.530 0.559  1.357  -0.152 H12 VVK 27 
VVK H13 H13 H 0 1 N N N 55.329 26.210 24.100 -3.683 2.360  -0.711 H13 VVK 28 
VVK H14 H14 H 0 1 N N N 53.598 26.468 23.694 -3.602 2.285  1.066  H14 VVK 29 
VVK H15 H15 H 0 1 N N N 54.051 25.715 25.261 -2.872 3.657  0.199  H15 VVK 30 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
VVK O1  C3  DOUB N N 1  
VVK C3  O   SING N N 2  
VVK C3  C1  SING N N 3  
VVK C   C1  SING N N 4  
VVK N   C1  SING N N 5  
VVK N   C4  SING N N 6  
VVK C1  C2  SING N N 7  
VVK C4  C5  DOUB Y N 8  
VVK C4  C9  SING Y N 9  
VVK C5  C6  SING Y N 10 
VVK O2  C9  SING N N 11 
VVK O2  C10 SING N N 12 
VVK C9  C8  DOUB Y N 13 
VVK C6  C7  DOUB Y N 14 
VVK C8  C7  SING Y N 15 
VVK C7  H1  SING N N 16 
VVK C8  H2  SING N N 17 
VVK C5  H3  SING N N 18 
VVK C6  H4  SING N N 19 
VVK C2  H5  SING N N 20 
VVK C2  H6  SING N N 21 
VVK C2  H7  SING N N 22 
VVK O   H8  SING N N 23 
VVK C   H9  SING N N 24 
VVK C   H10 SING N N 25 
VVK C   H11 SING N N 26 
VVK N   H12 SING N N 27 
VVK C10 H13 SING N N 28 
VVK C10 H14 SING N N 29 
VVK C10 H15 SING N N 30 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
VVK SMILES           ACDLabs              12.01 "COc1ccccc1NC(C)(C)C(=O)O"                                                           
VVK InChI            InChI                1.06  "InChI=1S/C11H15NO3/c1-11(2,10(13)14)12-8-6-4-5-7-9(8)15-3/h4-7,12H,1-3H3,(H,13,14)" 
VVK InChIKey         InChI                1.06  UZHWAXFPZBAHMZ-UHFFFAOYSA-N                                                          
VVK SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1NC(C)(C)C(O)=O"                                                           
VVK SMILES           CACTVS               3.385 "COc1ccccc1NC(C)(C)C(O)=O"                                                           
VVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)O)Nc1ccccc1OC"                                                           
VVK SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)O)Nc1ccccc1OC"                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
VVK "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-methoxyphenyl)-2-methyl-L-alanine"             
VVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2-methoxyphenyl)amino]-2-methyl-propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VVK "Create component" 2022-09-02 RCSB 
VVK "Initial release"  2022-11-02 RCSB 
# 
